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dc.contributorMaterials Science and Engineering, Univ. Illnios, Urbana-Champaignen_US
dc.contributor.authorWu, Henry H.
dc.identifier.citationJ. Appl. Phys., "Solute Effect on Oxygen Diffusion in alpha-Titanium"en_US
dc.description.abstractWe calculate first-principles interaction energies between substitutional solutes and oxygen interstitials in α-titanium and predict the effect of solutes on oxygen diffusion from those interactions. Interaction between 45 solutes across the periodic table and three oxygen interstitial sites are calculated with DFT. The interaction energies show distinct trends across the periodic table corresponding to both atomic radii and the period. Changes in diffusion barrier due to solutes are modeled with the kinetically resolved activation barrier approximation. Solute effects at infinite dilution are numerically calculated and show both accelerated and reduced oxygen diffusivity.en_US
dc.description.sponsorshipThis research was supported by NSF/CMMI CAREER award 0846624 and Boeing. The authors gratefully acknowledge use of the Turing and Taub clusters maintained and operated by the Computational Science and Engineering Program at the University of Illinois; as well as the Texas Advanced Computing Center (TACC) at the University of Texas as Austin.en_US
dc.rightsAttribution-NonCommercial-ShareAlike 3.0 United States*
dc.subjectComputational File Repository Categories::PHASES::HCP_A3en_US
dc.titleTi-O-M interaction between oxygen and metal (M) substitution in titanium for oxygen diffusion changeen_US
dc.typeEvaluated Dataen_US

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